[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl](ethyl)[(4-methoxyphenyl)methyl]amine hydrochloride

• ChemBase编号: 183138
• 分子式: C26H38ClNO2
• 平均质量: 432.03842
• 单一同位素质量: 431.25910714
• SMILES: C1(CC(OCC1)(C)C)(Cc1ccccc1)CCN(Cc1ccc(cc1)OC)CC.Cl
• Canonical SMILES: CCN(Cc1ccc(cc1)OC)CCC1(CCOC(C1)(C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C26H37NO2.ClH/c1-5-27(20-23-11-13-24(28-4)14-12-23)17-15-26(16-18-29-25(2,3)21-26)19-22-9-7-6-8-10-22;/h6-14H,5,15-21H2,1-4H3;1H
• InChIKey: HMZRWQSMWNTBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl](ethyl)[(4-methoxyphenyl)methyl]amine hydrochloride
• IUPAC传统名: [2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl](ethyl)[(4-methoxyphenyl)methyl]amine hydrochloride

登记号

• PubChem SID: 164239048
• PubChem CID: 52993286

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0550215
• LogD (pH = 7.4): 3.1989634
• Log P: 5.4777527
• 摩尔折射率: 122.0121 cm^3
• 极化性: 47.845276 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds